1-(cyclohex-3-en-1-ylmethyl)-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

• ChemBase编号: 765817
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C1(C(=O)O)(Oc2cnc(cc2)C)CCN(CC1)CC1CC=CCC1
• Canonical SMILES: Cc1ccc(cn1)OC1(CCN(CC1)CC1CCC=CC1)C(=O)O
• InChI: InChI=1S/C19H26N2O3/c1-15-7-8-17(13-20-15)24-19(18(22)23)9-11-21(12-10-19)14-16-5-3-2-4-6-16/h2-3,7-8,13,16H,4-6,9-12,14H2,1H3,(H,22,23)
• InChIKey: XCILDUMLVAHGQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohex-3-en-1-ylmethyl)-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• IUPAC传统名: 1-(cyclohex-3-en-1-ylmethyl)-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• 别名: 1-(cyclohex-3-en-1-ylmethyl)-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2456994
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.66029185
• LogD (pH = 7.4): -0.5196054
• Log P: -0.5220151
• 摩尔折射率: 93.3929 cm^3
• 极化性: 36.15136 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.58
• LOG S: -6.74
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5